Field-Theoretic Polymer Simulations: Free Energy and Multi-Scale Methods

技术总结材料研究部和数学科学部为该奖项提供资金。它支持理论和计算研究以及开发“场论模拟”方法的教育，使聚合物、复杂流体和软材料的场论模型能够直接进行数值研究，而无需求助于平均场近似。PI的目标是在理解和方法上取得根本性的、变革性的突破，使对全新类别的聚合物和软材料的场论模拟研究成为可能。该项目的具体组成部分包括：+切比雪夫光谱分析方法。本研究的主旨是探索切比雪夫谱配置方法在求解聚合物薄膜自洽场理论方程中的应用。切比雪夫方法提供的高精度可以方便地模拟多层嵌段共聚物膜，这些膜目前是无法获得的，但与快速发展的嵌段共聚物光刻领域高度相关。+接枝聚合物层。这一推力旨在发展新的途径和数值方法来进行高分辨率的场论和自洽场理论模拟接枝聚合物层。这项工作的预期成果是计算工具，它将彻底改变聚合物接枝纳米颗粒的配体设计，预测聚合物功能化纳米颗粒和胶体的结构和组装，并指导微电子制造中的“接枝自”纳米图案化方案。+自由能估算。这项研究将为场基模拟中计算绝对自由能和相对自由能开发理论和计算策略。这种方法将能够确定与传统方法背道而驰的广泛类别的软材料系统的相图、能量图景和动力学路径。+系统的粗粒化方法。PI的目标是开发与FTS模拟相结合的系统粗粒化聚合物场理论的方法。这将有助于隔离晶格截止效应，并能够在前所未有的长度尺度上模拟不同类型的平衡聚合物流体。该奖项支持理论和计算聚合物科学方面的研究生和博士后培训。一个特别的重点将是通过与加州大学伯克利分校化学工程、材料和化学的实验小组的密切结合，让接受经典物理培训的学生和博士后接触更广泛的软材料/聚合物科学学科。UCSB的复杂流体设计联盟(CFDC)将进一步利用从该项目中获得的基本理解，CFDC是一个行业-国家实验室-学术合作伙伴关系，致力于商业聚合物和复杂流体配方的计算设计。非技术摘要材料研究部和数学科学部为该奖项提供资金。它支持理论和计算研究和教育，将扩展开发新的理论和先进的计算机模拟方法，以研究由长链状分子组成的聚合物体系。一些例子包括DNA和塑料的基本构件。S的研究包括将这些计算机模拟方法应用于以聚合物为基础的新材料的设计，例如塑料和由有机或无机小颗粒组成的聚合物基质材料。该奖项支持理论和计算聚合物科学方面的研究生和博士后培训。一个特别的重点将是通过与加州大学伯克利分校化学工程、材料和化学的实验小组的密切结合，让接受经典物理培训的学生和博士后接触更广泛的软材料/聚合物科学学科。通过UCSB的复杂流体设计联盟(CFDC)，将进一步利用通过该项目获得的基本理解，该联盟是一个行业-国家实验室-学术合作伙伴关系，致力于商业聚合物和复杂流体配方的计算设计。

TECHNICAL SUMMARYThe Division of Materials Research and the Division of Mathematical Sciences contribute funding to this award. It supports theoretical and computational research and education that will develop the "field-theoretic simulation" method, enabling direct numerical investigations of field theory models of polymers, complex fluids, and soft materials without resorting to the mean-field approximation. The PI aims to make fundamental, transformative breakthroughs in understanding and methodology that will enable field-theoretic simulation studies of entirely new classes of polymers and soft materials. Specific components of the project include: + Chebyshev spectral methods. This research thrust will explore the use of Chebyshev spectral collocation methods in solving polymer self-consistent field theory equations for thin polymer films. The high accuracy provided by Chebyshev methods could facilitate simulations of multi-layer block copolymer films that are currently inaccessible, but highly relevant to the rapidly developing field of block copolymer lithography. + Grafted polymer layers. This thrust aims to develop novel approaches and numerical methods for conducting high resolution field-theoretic and self-consistent field theory simulations of grafted polymer layers. An expected outcome of this work is computational tools that will revolutionize ligand design in polymer-grafted nanoparticles, prediction of the structure and assembly of polymer functionalized nanoparticles and colloids, and guide "grafted from" nano-patterning schemes for microelectronics fabrication. + Free energy estimation. This research thrust will develop theoretical and computational strategies for computing absolute and relative free energies in field-based simulations. Such methods will enable the determination of phase diagrams, energy landscapes, and kinetic pathways for broad classes of soft material systems that defy conventional approaches. + Systematic coarse-graining method. The PI aims to develop methods for systematic coarse-graining of polymer field theories in conjunction with FTS simulations. This will facilitate the isolation of lattice cutoff effects and enable simulations of diverse families of equilibrium polymeric fluids on unprecedented length scales. This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials/polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained under this project will be further leveraged through the Complex Fluids Design Consortium (CFDC) at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.NONTECHNICAL SUMMARYThe Division of Materials Research and the Division of Mathematical Sciences contribute funding to this award. It supports theoretical and computational research and education that will extend develop new theoretical and advanced computer simulation methods to study systems composed of polymers which are long chain-like molecules. Some examples include DNA and the fundamental building blocks of plastics. The PI?s research includes the application of these computer simulation methods to the design of new materials based on polymers, for example plastics and materials composed of small organic or inorganic particles in a matrix composed of polymers. This award supports graduate and post-doctoral training in theoretical and computational polymer science. A particular focus will be to expose students and post-docs with classical physics training to broader soft materials/polymer science disciplines through a close coupling with experimental groups at UCSB in chemical engineering, materials, and chemistry. The fundamental understanding gained under this project will be further leveraged through the Complex Fluids Design Consortium (CFDC) at UCSB, an industry-national lab-academic partnership that is addressing the computational design of commercial polymer and complex fluid formulations.